N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide

C20H15F3N4O5S — CID 25095581

IUPACN-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccs1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15F3N4O5S/c21-20(22,23)15-10-13(5-8-17(15)27(31)32)24-16(18-2-1-9-33-18)11-19(28)25-12-3-6-14(7-4-12)26(29)30/h1-10,16,24H,11H2,(H,25,28)
InChIKeyDJRVLFUDYJGXJH-UHFFFAOYSA-N
MW480.42 g/mol
LogP5.77
Rot. Bonds8

About N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide

N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide (PubChem CID 25095581) has the molecular formula C20H15F3N4O5S and a molecular weight of 480.42 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide
PubChem CID25095581
Molecular FormulaC20H15F3N4O5S
Molecular Weight480.42 g/mol
Exact Mass480.07
IUPAC NameN-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccs1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15F3N4O5S/c21-20(22,23)15-10-13(5-8-17(15)27(31)32)24-16(18-2-1-9-33-18)11-19(28)25-12-3-6-14(7-4-12)26(29)30/h1-10,16,24H,11H2,(H,25,28)
InChIKeyDJRVLFUDYJGXJH-UHFFFAOYSA-N
XLogP5.77
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide?
The IUPAC name of N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide (CID 25095581) is N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide is O=C(CC(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccs1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide?
The InChIKey is DJRVLFUDYJGXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O5S/c21-20(22,23)15-10-13(5-8-17(15)27(31)32)24-16(18-2-1-9-33-18)11-19(28)25-12-3-6-14(7-4-12)26(29)30/h1-10,16,24H,11H2,(H,25,28).
What are the key properties of N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide?
N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide has a molecular weight of 480.42 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 25095581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).